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Chemical ID: 7975798
Chemical ID:
7975798
Name [?]:
3-(4-butoxy-3-chloro-5-ethoxy-phenyl)prop-2-enoic acid
SMILES [?]:
CCCCOc1c(cc(cc1Cl)\C=C\C(=O)O)OCC
InChi [?]:
InChI=1/C15H19ClO4/c1-3-5-8-20-15-12(16)9-11(6-7-14(17)18)10-13(15)19-4-2/h6-7,9-10H,3-5,8H2,1-2H3,(H,17,18)/b7-6+
InChi Info:
AuxInfo=1/1/N:1,20,2,19,3,13,14,4,10,8,9,11,7,15,6,12,16,17,18,5/E:(17,18)/rA:20nCCCCOCCCCCCClCCCOOOCC/rB:s1;s2;s3;s4;s5;s6;d7;s8;d9;d6s10;s11;s9;d13;s14;d15;s15;s7;s18;s19;/rC:-.0187,1.5258,.0104;.0021,-.0041,.002;.7182,-.4975,-1.2568;.739,-2.0273,-1.2652;1.4078,-2.4882,-2.4409;1.3951,-3.8457,-2.3932;2.4382,-4.5292,-1.7694;2.428,-5.909,-1.7194;1.3683,-6.6194,-2.2963;.3248,-5.9269,-2.9207;.34,-4.5488,-2.9612;-.955,-3.6908,-3.736;1.3522,-8.088,-2.2466;.3288,-8.7715,-2.8039;.3133,-10.1884,-2.756;1.2215,-10.7886,-2.2131;-.7089,-10.8711,-3.3125;3.4663,-3.8365,-1.2104;4.3633,-4.8023,-.6585;5.5492,-4.0851,-.0103;
Chemical Details
Atom Count
Formula: | C15H19ClO4 |
All Atoms: | 39 |
Heavy Atoms: | 20 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.81777 |
Area: | 527.651 |
Solvation: | -4.3735 |
Coulombic: | -43.3608 |
Bond Count [?]
All: | 39 |
Single: | 34 |
Double: | 5 |
Rotors: | 8 |
Chiral: | 1 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 298.762 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 3.87 |
LogP (Chemaxon): | 3.72 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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